Reversible actuation of α-borophene nanoscrolls

Autor(es)

Fabris, Guilherme S. L. ; Galvao, Douglas S. ; Paupitz, Ricardo

• Tipo de documento: Artigo Científico
• Fonte: Physical Chemistry Chemical Physics; v. 26, n. 15, p. 8-pg., 2024-03-21.

Resumo

In this work, we proposed and investigated the structural and electronic properties of boron-based nanoscrolls (armchair and zigzag) using the DFTB+ method. We also investigated the electroactuation process (injecting and removing charges). A giant electroactuation was observed, but the results show relevant differences between the borophene and carbon nanoscrolls. The molecular dynamics simulations showed that the scrolls are thermally and structurally stable for a large range of temperatures (up to 600 K), and the electroactuation process can be easily tuned and can be entirely reversible for some configurations. DFT-based simulations are used to investigate the possible existence of boron nanoscrolls, which are shown to be thermally stable and to present a giant and reversible electroactuation. (AU)

• Processo FAPESP: 21/14977-2 - Abordagens atomísticas e simulações de transporte estados excitados para novos materiais
• Beneficiário: Ricardo Paupitz Barbosa dos Santos
• Modalidade de apoio: Bolsas no Exterior - Pesquisa
• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs